First-Principles Calculations on Electronic Structure, Adhesion Strength, and Interfacial Stability of Mg(0001)/AlB_(2)(0001) Nucleation Interface  

作　　者：Bo Li Yonghua Duan Mengnie Li Lishi Ma Shanju Zheng Mingjun Peng 

机构地区：[1]Faculty of Material Science and Engineering,Kunming University of Science and Technology,Kunming,650093,China

出　　处：《Acta Metallurgica Sinica(English Letters)》2024年第10期1752-1766,共15页金属学报（英文版）

基　　金：supported by the Innovation Team Cultivation Project of Yunnan Province under Grant No.202005AE160016;the Key Research&Development Program of Yunnan Province under Grant No.202103AA080017.

摘　　要：In this work,Mg(0001)/AlB_(2)(0001)interfaces with various terminations and stacking orders were constructed,and the atomic and electronic structures and adhesion work(Wad)of the interface were investigated using the first-principles calculations.Notably,during the geometry optimization process,the B-mid-top(B-MT)Mg(0001)/AlB_(2)(0001)interface exhibits the most significant interface changes and manifests the least stability.Horizontal movement of Mg atoms in the first layer of the Mg surface slab,along the normal direction,results in a structure akin to the structurally optimized hexagonal close-packed(HCP)interface.The B-HCP interface demonstrates the highest stability,the largest ideal Wad,and the smallest interface distance.The interface enhances the binding strength of the Mg-side sub-interface,but diminishes the binding strength of the AlB_(2)-side sub-interface.Furthermore,Mg atoms can form metallic/covalent mixed bonds with Al atoms on the Al-terminal AlB_(2) surface and form ionic bonds with B atoms on the B-terminal AlB_(2) surface.Mg(0001)/AlB_(2)(0001)interface has good bonding properties.This research provides strong theoretical support for an in-depth understanding of Mg/AlB_(2) interface characteristics.

关 键 词：Mg AlB2 FIRST-PRINCIPLES INTERFACE Adhesion strength Surface energy 

分 类 号：TG14[一般工业技术—材料科学与工程]